In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP01029APC
Common Name	PC(O-18:1(11Z)/20:4(5E,8E,11E,14E))
Systematic Name	1-(11Z-octadecenyl)-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3- phosphocholine
Synonyms	PC(O-38:5); PC(O-18:1/20:4)
Exact Mass	793.5985 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C46H84NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	XWMFLNXUTMNSOJ-ODDAMULESA-N
InChI	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48 )54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-1 7-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,31,33,45H,6-13,15,18,21,23-24,26,28-30 ,32,34-44H2,1-5H3/b16-14+,19-17-,22-20+,27-25+,33-31+/t45-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)COC CCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)